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PDB: 4700 件

5S4F
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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF003
分子名称: 1,8-naphthyridine, Non-structural protein 3, SULFATE ION
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.131 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S4G
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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF005
分子名称: Non-structural protein 3, SULFATE ION, [1,2,4]triazolo[4,3-a]pyridin-3-amine
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.172 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5Q1X
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PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000085a
分子名称: 2,4-bis(fluoranyl)-6-(1~{H}-pyrazol-3-yl)phenol, DNA cross-link repair 1A protein, MALONATE ION, ...
著者Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2017-05-15
公開日2018-08-08
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献PanDDA analysis group deposition
To Be Published
5PO9
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BU of 5po9 by Molmil
PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N07950b
分子名称: 1,2-ETHANEDIOL, 1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amine, Bromodomain-containing protein 1, ...
著者Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2017-02-07
公開日2017-03-15
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.116 Å)
主引用文献A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PH0
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PanDDA analysis group deposition -- Crystal Structure of JMJD2D in complex with N09484a
分子名称: 1,2-ETHANEDIOL, 2-(trifluoromethyl)-1H-benzimidazol-5-amine, Lysine-specific demethylase 4D, ...
著者Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2017-02-07
公開日2017-03-15
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.341 Å)
主引用文献A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PB8
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PanDDA analysis group deposition -- Crystal Structure of BAZ2B in complex with N09522a
分子名称: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, P-HYDROXYACETOPHENONE
著者Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2017-02-03
公開日2017-03-15
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.649 Å)
主引用文献A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PBB
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PanDDA analysis group deposition -- Crystal Structure of BAZ2B in complex with N09496a
分子名称: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, quinolin-4-ol
著者Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2017-02-03
公開日2017-03-15
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.783 Å)
主引用文献A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PWD
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PanDDA analysis group deposition -- Crystal Structure of SP100 in complex with N09600b
分子名称: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(methylamino)benzoic acid, ...
著者Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2017-02-07
公開日2017-03-15
最終更新日2017-10-04
実験手法X-RAY DIFFRACTION (1.569 Å)
主引用文献A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5QEN
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BU of 5qen by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000955b
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
著者Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S.
登録日2018-08-30
公開日2018-10-10
最終更新日2019-02-06
実験手法X-RAY DIFFRACTION (1.775 Å)
主引用文献An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
5QED
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PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000538a
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-chloranyl-~{N}-methyl-pyridine-2-carboxamide, Tyrosine-protein phosphatase non-receptor type 1
著者Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S.
登録日2018-08-30
公開日2018-10-10
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.755 Å)
主引用文献An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
5QGS
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PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000476a
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, N-(4-chlorophenyl)-N'-[(2R)-1-hydroxybutan-2-yl]urea, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QH6
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BU of 5qh6 by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000259a
分子名称: 2-(3-hydroxyphenyl)-N-(pyridin-2-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QGY
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PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000158
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, N-(3-chlorophenyl)-2-phenylacetamide, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QHE
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BU of 5qhe by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with RK4-350
分子名称: 1-(4'-fluoro[1,1'-biphenyl]-2-yl)-1,3-dihydro-2H-pyrrol-2-one, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QDU
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BU of 5qdu by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000466a
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, ~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine
著者Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S.
登録日2018-08-30
公開日2018-10-10
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.672 Å)
主引用文献An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
5QDV
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BU of 5qdv by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000574a
分子名称: 1-[(4-fluorophenyl)methyl]benzimidazole, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
著者Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S.
登録日2018-08-30
公開日2018-10-10
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.773 Å)
主引用文献An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
5QGK
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BU of 5qgk by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000679a
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, N-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QGU
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PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000747a
分子名称: (4-tert-butylpiperidin-1-yl)(phenyl)methanone, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QH7
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BU of 5qh7 by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000194a
分子名称: 2-(3-methylphenyl)-N-(1,2-oxazol-3-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QGP
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BU of 5qgp by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-221
分子名称: (3aR,4S,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QH2
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BU of 5qh2 by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000188
分子名称: 2-(3-methylphenyl)-N-(pyridin-3-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QDJ
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BU of 5qdj by Molmil
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000211a
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(4-methyl-1,3-thiazol-2-yl)propanamide, Tyrosine-protein phosphatase non-receptor type 1
著者Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S.
登録日2018-08-30
公開日2018-10-10
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.761 Å)
主引用文献An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
5QGQ
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BU of 5qgq by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-65
分子名称: 3-methyl-2-[(pyridin-3-yl)oxy]cyclopenta-2,4-dien-1-one, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QH3
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BU of 5qh3 by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000191
分子名称: 2-(2,4-difluorophenyl)-N-(pyridin-3-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QHG
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PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NU000442a
分子名称: 2-{3-[(2R)-1-acryloylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published

224572

件を2024-09-04に公開中

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